Commit c6c1852b authored by Stan Moore's avatar Stan Moore
Browse files

Fix a few issues with Kokkos class2 files

parent 69a8e19d

src/KOKKOS/angle_class2_kokkos.h

+19 −18
Original line number Diff line number Diff line
@@ -35,6 +35,7 @@ class AngleClass2Kokkos : public AngleClass2 { 


 public:

  typedef DeviceType device_type;

  typedef ArrayTypes<DeviceType> AT;

  typedef EV_FLOAT value_type;



  AngleClass2Kokkos(class LAMMPS *);
@@ -61,29 +62,29 @@ class AngleClass2Kokkos : public AngleClass2 { 


  class NeighborKokkos *neighborKK;



  typename ArrayTypes<DeviceType>::t_x_array_randomread x;

  typename ArrayTypes<DeviceType>::t_f_array f;

  typename ArrayTypes<DeviceType>::t_int_2d anglelist;

  typename AT::t_x_array_randomread x;

  typename AT::t_f_array f;

  typename AT::t_int_2d anglelist;



  typename ArrayTypes<DeviceType>::tdual_efloat_1d k_eatom;

  typename ArrayTypes<DeviceType>::tdual_virial_array k_vatom;

  typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;

  typename ArrayTypes<DeviceType>::t_virial_array d_vatom;

  typename AT::tdual_efloat_1d k_eatom;

  typename AT::tdual_virial_array k_vatom;

  typename AT::t_efloat_1d d_eatom;

  typename AT::t_virial_array d_vatom;



  int nlocal,newton_bond;

  int eflag,vflag;



  typename ArrayTypes<DeviceType>::tdual_ffloat_1d k_theta0;

  typename ArrayTypes<DeviceType>::tdual_ffloat_1d k_k2, k_k3, k_k4;

  typename ArrayTypes<DeviceType>::tdual_ffloat_1d k_bb_k, k_bb_r1, k_bb_r2;

  typename ArrayTypes<DeviceType>::tdual_ffloat_1d k_ba_k1, k_ba_k2, k_ba_r1, k_ba_r2;

  typename ArrayTypes<DeviceType>::tdual_ffloat_1d k_setflag, k_setflag_a, k_setflag_bb, k_setflag_ba;



  typename ArrayTypes<DeviceType>::t_ffloat_1d d_theta0;

  typename ArrayTypes<DeviceType>::t_ffloat_1d d_k2, d_k3, d_k4;

  typename ArrayTypes<DeviceType>::t_ffloat_1d d_bb_k, d_bb_r1, d_bb_r2;

  typename ArrayTypes<DeviceType>::t_ffloat_1d d_ba_k1, d_ba_k2, d_ba_r1, d_ba_r2;

  typename ArrayTypes<DeviceType>::t_ffloat_1d d_setflag, d_setflag_a, d_setflag_bb, d_setflag_ba;

  typename AT::tdual_ffloat_1d k_theta0;

  typename AT::tdual_ffloat_1d k_k2, k_k3, k_k4;

  typename AT::tdual_ffloat_1d k_bb_k, k_bb_r1, k_bb_r2;

  typename AT::tdual_ffloat_1d k_ba_k1, k_ba_k2, k_ba_r1, k_ba_r2;

  typename AT::tdual_ffloat_1d k_setflag, k_setflag_a, k_setflag_bb, k_setflag_ba;



  typename AT::t_ffloat_1d d_theta0;

  typename AT::t_ffloat_1d d_k2, d_k3, d_k4;

  typename AT::t_ffloat_1d d_bb_k, d_bb_r1, d_bb_r2;

  typename AT::t_ffloat_1d d_ba_k1, d_ba_k2, d_ba_r1, d_ba_r2;

  typename AT::t_ffloat_1d d_setflag, d_setflag_a, d_setflag_bb, d_setflag_ba;



  virtual void allocate();

};

src/KOKKOS/bond_class2_kokkos.cpp

+6 −6
Original line number Diff line number Diff line
@@ -66,18 +66,18 @@ void BondClass2Kokkos<DeviceType>::compute(int eflag_in, int vflag_in) 
  // reallocate per-atom arrays if necessary



  if (eflag_atom) {

    if(k_eatom.dimension_0()<maxeatom) {

    //if(k_eatom.dimension_0()<maxeatom) { // won't work without adding zero functor

      memory->destroy_kokkos(k_eatom,eatom);

      memory->create_kokkos(k_eatom,eatom,maxeatom,"improper:eatom");

      d_eatom = k_eatom.d_view;

    }

      d_eatom = k_eatom.template view<DeviceType>();

    //}

  }

  if (vflag_atom) {

    if(k_vatom.dimension_0()<maxvatom) {

    //if(k_vatom.dimension_0()<maxvatom) { // won't work without adding zero functor

      memory->destroy_kokkos(k_vatom,vatom);

      memory->create_kokkos(k_vatom,vatom,maxvatom,6,"improper:vatom");

      d_vatom = k_vatom.d_view;

    }

      d_vatom = k_vatom.template view<DeviceType>();

    //}

  }



//  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);

src/KOKKOS/bond_class2_kokkos.h

+1 −1
Original line number Diff line number Diff line
@@ -35,6 +35,7 @@ class BondClass2Kokkos : public BondClass2 { 


 public:

  typedef DeviceType device_type;

  typedef ArrayTypes<DeviceType> AT;

  typedef EV_FLOAT value_type;



  BondClass2Kokkos(class LAMMPS *);
@@ -60,7 +61,6 @@ class BondClass2Kokkos : public BondClass2 { 


  class NeighborKokkos *neighborKK;



  typedef ArrayTypes<DeviceType> AT;

  typename AT::t_x_array_randomread x;

  typename Kokkos::View<double*[3],typename AT::t_f_array::array_layout,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic> > f;

  typename AT::t_int_2d bondlist;

src/KOKKOS/dihedral_class2_kokkos.cpp

+5 −5
Original line number Diff line number Diff line
@@ -77,15 +77,15 @@ void DihedralClass2Kokkos<DeviceType>::compute(int eflag_in, int vflag_in) 
  if (eflag_atom) {

    memory->destroy_kokkos(k_eatom,eatom);

    memory->create_kokkos(k_eatom,eatom,maxeatom,"dihedral:eatom");

    d_eatom = k_eatom.d_view;

    d_eatom = k_eatom.template view<DeviceType>();

  }

  if (vflag_atom) {

    memory->destroy_kokkos(k_vatom,vatom);

    memory->create_kokkos(k_vatom,vatom,maxvatom,6,"dihedral:vatom");

    d_vatom = k_vatom.d_view;

    d_vatom = k_vatom.template view<DeviceType>();

  }



  atomKK->sync(execution_space,datamask_read);

  //atomKK->sync(execution_space,datamask_read);

  k_k1.template sync<DeviceType>();

  k_k2.template sync<DeviceType>(); 

  k_k3.template sync<DeviceType>();
@@ -125,8 +125,8 @@ void DihedralClass2Kokkos<DeviceType>::compute(int eflag_in, int vflag_in) 
  k_setflag_aat.template sync<DeviceType>(); 

  k_setflag_bb13t.template sync<DeviceType>();



  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);

  else atomKK->modified(execution_space,F_MASK);

  //if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);

  //else atomKK->modified(execution_space,F_MASK);



  x = atomKK->k_x.view<DeviceType>();

  f = atomKK->k_f.view<DeviceType>();

src/KOKKOS/dihedral_class2_kokkos.h

+25 −25
Original line number Diff line number Diff line
@@ -68,8 +68,8 @@ class DihedralClass2Kokkos : public DihedralClass2 { 


  DAT::tdual_efloat_1d k_eatom;

  DAT::tdual_virial_array k_vatom;

  DAT::t_efloat_1d d_eatom;

  DAT::t_virial_array d_vatom;

  typename AT::t_efloat_1d d_eatom;

  typename AT::t_virial_array d_vatom;



  int nlocal,newton_bond;

  int eflag,vflag;
@@ -78,29 +78,29 @@ class DihedralClass2Kokkos : public DihedralClass2 { 
  typename AT::t_int_scalar d_warning_flag;

  HAT::t_int_scalar h_warning_flag;



  typename ArrayTypes<DeviceType>::tdual_ffloat_1d k_k2, k_k3, k_k1;

  typename ArrayTypes<DeviceType>::tdual_ffloat_1d k_phi1, k_phi2, k_phi3;

  typename ArrayTypes<DeviceType>::tdual_ffloat_1d k_mbt_f1, k_mbt_f2, k_mbt_f3, k_mbt_r0;

  typename ArrayTypes<DeviceType>::tdual_ffloat_1d k_ebt_f1_1, k_ebt_f2_1, k_ebt_f3_1, k_ebt_r0_1;

  typename ArrayTypes<DeviceType>::tdual_ffloat_1d k_ebt_f1_2, k_ebt_f2_2, k_ebt_f3_2, k_ebt_r0_2;

  typename ArrayTypes<DeviceType>::tdual_ffloat_1d k_at_f1_1, k_at_f2_1, k_at_f3_1, k_at_theta0_1;

  typename ArrayTypes<DeviceType>::tdual_ffloat_1d k_at_f1_2, k_at_f2_2, k_at_f3_2, k_at_theta0_2;

  typename ArrayTypes<DeviceType>::tdual_ffloat_1d k_aat_k, k_aat_theta0_1, k_aat_theta0_2;

  typename ArrayTypes<DeviceType>::tdual_ffloat_1d k_bb13t_k, k_bb13t_r10, k_bb13t_r30;

  typename ArrayTypes<DeviceType>::tdual_ffloat_1d k_setflag_d, k_setflag_mbt, k_setflag_ebt;

  typename ArrayTypes<DeviceType>::tdual_ffloat_1d k_setflag_at, k_setflag_aat, k_setflag_bb13t;



  typename ArrayTypes<DeviceType>::t_ffloat_1d d_k2, d_k3, d_k1;

  typename ArrayTypes<DeviceType>::t_ffloat_1d d_phi1, d_phi2, d_phi3;

  typename ArrayTypes<DeviceType>::t_ffloat_1d d_mbt_f1, d_mbt_f2, d_mbt_f3, d_mbt_r0;

  typename ArrayTypes<DeviceType>::t_ffloat_1d d_ebt_f1_1, d_ebt_f2_1, d_ebt_f3_1, d_ebt_r0_1;

  typename ArrayTypes<DeviceType>::t_ffloat_1d d_ebt_f1_2, d_ebt_f2_2, d_ebt_f3_2, d_ebt_r0_2;

  typename ArrayTypes<DeviceType>::t_ffloat_1d d_at_f1_1, d_at_f2_1, d_at_f3_1, d_at_theta0_1;

  typename ArrayTypes<DeviceType>::t_ffloat_1d d_at_f1_2, d_at_f2_2, d_at_f3_2, d_at_theta0_2;

  typename ArrayTypes<DeviceType>::t_ffloat_1d d_aat_k, d_aat_theta0_1, d_aat_theta0_2;

  typename ArrayTypes<DeviceType>::t_ffloat_1d d_bb13t_k, d_bb13t_r10, d_bb13t_r30;

  typename ArrayTypes<DeviceType>::t_ffloat_1d d_setflag_d, d_setflag_mbt, d_setflag_ebt;

  typename ArrayTypes<DeviceType>::t_ffloat_1d d_setflag_at, d_setflag_aat, d_setflag_bb13t;

  typename AT::tdual_ffloat_1d k_k2, k_k3, k_k1;

  typename AT::tdual_ffloat_1d k_phi1, k_phi2, k_phi3;

  typename AT::tdual_ffloat_1d k_mbt_f1, k_mbt_f2, k_mbt_f3, k_mbt_r0;

  typename AT::tdual_ffloat_1d k_ebt_f1_1, k_ebt_f2_1, k_ebt_f3_1, k_ebt_r0_1;

  typename AT::tdual_ffloat_1d k_ebt_f1_2, k_ebt_f2_2, k_ebt_f3_2, k_ebt_r0_2;

  typename AT::tdual_ffloat_1d k_at_f1_1, k_at_f2_1, k_at_f3_1, k_at_theta0_1;

  typename AT::tdual_ffloat_1d k_at_f1_2, k_at_f2_2, k_at_f3_2, k_at_theta0_2;

  typename AT::tdual_ffloat_1d k_aat_k, k_aat_theta0_1, k_aat_theta0_2;

  typename AT::tdual_ffloat_1d k_bb13t_k, k_bb13t_r10, k_bb13t_r30;

  typename AT::tdual_ffloat_1d k_setflag_d, k_setflag_mbt, k_setflag_ebt;

  typename AT::tdual_ffloat_1d k_setflag_at, k_setflag_aat, k_setflag_bb13t;



  typename AT::t_ffloat_1d d_k2, d_k3, d_k1;

  typename AT::t_ffloat_1d d_phi1, d_phi2, d_phi3;

  typename AT::t_ffloat_1d d_mbt_f1, d_mbt_f2, d_mbt_f3, d_mbt_r0;

  typename AT::t_ffloat_1d d_ebt_f1_1, d_ebt_f2_1, d_ebt_f3_1, d_ebt_r0_1;

  typename AT::t_ffloat_1d d_ebt_f1_2, d_ebt_f2_2, d_ebt_f3_2, d_ebt_r0_2;

  typename AT::t_ffloat_1d d_at_f1_1, d_at_f2_1, d_at_f3_1, d_at_theta0_1;

  typename AT::t_ffloat_1d d_at_f1_2, d_at_f2_2, d_at_f3_2, d_at_theta0_2;

  typename AT::t_ffloat_1d d_aat_k, d_aat_theta0_1, d_aat_theta0_2;

  typename AT::t_ffloat_1d d_bb13t_k, d_bb13t_r10, d_bb13t_r30;

  typename AT::t_ffloat_1d d_setflag_d, d_setflag_mbt, d_setflag_ebt;

  typename AT::t_ffloat_1d d_setflag_at, d_setflag_aat, d_setflag_bb13t;



  virtual void allocate();

};

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